1-{[(2,6-difluorophenyl)carbamoyl]methyl}pyridin-1-ium chloride

• ChemBase编号: 95552
• 分子式: C13H11ClF2N2O
• 平均质量: 284.6890464
• 单一同位素质量: 284.0527971
• SMILES: [n+]1(ccccc1)CC(=O)Nc1c(cccc1F)F.[Cl-]
• Canonical SMILES: O=C(Nc1c(F)cccc1F)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C13H10F2N2O.ClH/c14-10-5-4-6-11(15)13(10)16-12(18)9-17-7-2-1-3-8-17;/h1-8H,9H2;1H
• InChIKey: YVSWNXMXOZZQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2,6-difluorophenyl)carbamoyl]methyl}pyridin-1-ium chloride
• IUPAC传统名: 1-{[(2,6-difluorophenyl)carbamoyl]methyl}pyridin-1-ium chloride
• 别名: N1-(2,6-difluorophenyl)-2-pyridinium-1-ylacetamide chloride

登记号

• MDL号: MFCD00208527
• PubChem SID: 162082201
• PubChem CID: 2779974

理论计算性质

• Acid pKa: 9.681187
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.990133
• LogD (pH = 7.4): -1.9922597
• Log P: -1.9901059
• 摩尔折射率: 64.8512 cm^3
• 极化性: 23.531637 Å^3
• 极化表面积: 32.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true